Molecule card · MolClass #40168

24799992

24799992: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24799992Mitochondrial Fusion · compound_name
MolClass ID: 40168
InChIKey: QHKLJOJNHCIZQU-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(CN2CCNC(=O)C2(CC(=O)NCCCn1cccn1))
Standard InChI: InChI=1S/C20H27N5O3/c1-28-18-7-3-2-6-16(18)15-24-13-10-22-20(27)17(24)14-19(26)21-8-4-11-25-12-5-9-23-25/h2-3,5-7,9,12,17H,4,8,10-11,13-15H2,1H3,(H,21,26)(H,22,27)
Stored Murcko scaffold: n1cccn1CCCN[CH]CC2[CH]NCCN2Cc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24799185#30281
24799875#40384
24800134#40753

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.828; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24799992